1-(1,3-thiazol-2-ylmethylcarbamoyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid

C11H12F3N3O3S — CID 63709451

IUPAC1-(1,3-thiazol-2-ylmethylcarbamoyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
SMILESO=C(NCc1nccs1)N1CCC(C(=O)O)(C(F)(F)F)C1
InChIInChI=1S/C11H12F3N3O3S/c12-11(13,14)10(8(18)19)1-3-17(6-10)9(20)16-5-7-15-2-4-21-7/h2,4H,1,3,5-6H2,(H,16,20)(H,18,19)
InChIKeyIZHIKUIZGCVUQC-UHFFFAOYSA-N
MW323.30 g/mol
LogP1.69
Rot. Bonds3

About 1-(1,3-thiazol-2-ylmethylcarbamoyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid

1-(1,3-thiazol-2-ylmethylcarbamoyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid (PubChem CID 63709451) has the molecular formula C11H12F3N3O3S and a molecular weight of 323.30 g/mol. Its IUPAC name is 1-(1,3-thiazol-2-ylmethylcarbamoyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name1-(1,3-thiazol-2-ylmethylcarbamoyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
PubChem CID63709451
Molecular FormulaC11H12F3N3O3S
Molecular Weight323.30 g/mol
Exact Mass323.06
IUPAC Name1-(1,3-thiazol-2-ylmethylcarbamoyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
SMILESO=C(NCc1nccs1)N1CCC(C(=O)O)(C(F)(F)F)C1
InChIInChI=1S/C11H12F3N3O3S/c12-11(13,14)10(8(18)19)1-3-17(6-10)9(20)16-5-7-15-2-4-21-7/h2,4H,1,3,5-6H2,(H,16,20)(H,18,19)
InChIKeyIZHIKUIZGCVUQC-UHFFFAOYSA-N
XLogP1.69
TPSA82.53 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.30
LogP ≤ 51.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-(1,3-Thiazol-2-yl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 63708373
1-(1,3-Thiazol-2-ylcarbamoyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 63709248
1-[2-Oxo-2-(1,3-thiazol-2-ylamino)ethyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 63710017
1-(1,3-Thiazol-4-ylmethylcarbamoyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 63825047
1-[1-(1,3-Thiazol-2-yl)ethyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 65065560
1-(1,3-Thiazol-2-ylmethyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 80315029
3-Fluoro-1-[3-(1,3-thiazol-2-yl)propanoyl]pyrrolidine-3-carboxylic acid
CID 119259325
(3S,4S)-1-[3-(1,3-thiazol-2-yl)propanoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 120950747
(3S,4S)-1-[2-(1,3-thiazol-2-yl)ethylcarbamoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 121999349
(3S,4S)-1-[1-(1,3-thiazol-2-yl)propylcarbamoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 122003068
(3S,4S)-1-[2-(1,3-thiazol-2-yl)propylcarbamoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 122009853
(3S,4S)-1-[3-(1,3-thiazol-2-yl)propylcarbamoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 122014744

Frequently Asked Questions

What is the IUPAC name of 1-(1,3-thiazol-2-ylmethylcarbamoyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The IUPAC name of 1-(1,3-thiazol-2-ylmethylcarbamoyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid (CID 63709451) is 1-(1,3-thiazol-2-ylmethylcarbamoyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid.
What is the SMILES notation for 1-(1,3-thiazol-2-ylmethylcarbamoyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The canonical SMILES for 1-(1,3-thiazol-2-ylmethylcarbamoyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid is O=C(NCc1nccs1)N1CCC(C(=O)O)(C(F)(F)F)C1.
What is the InChIKey of 1-(1,3-thiazol-2-ylmethylcarbamoyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The InChIKey is IZHIKUIZGCVUQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12F3N3O3S/c12-11(13,14)10(8(18)19)1-3-17(6-10)9(20)16-5-7-15-2-4-21-7/h2,4H,1,3,5-6H2,(H,16,20)(H,18,19).
What are the key properties of 1-(1,3-thiazol-2-ylmethylcarbamoyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
1-(1,3-thiazol-2-ylmethylcarbamoyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid has a molecular weight of 323.30 g/mol, XLogP of 1.69, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3-thiazol-2-ylmethylcarbamoyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 63709451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).